tetradodecylazanium chloride

C48H100ClN — CID 14029864

IUPACtetradodecylazanium chloride
SMILESCCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C48H100N.ClH/c1-5-9-13-17-21-25-29-33-37-41-45-49(46-42-38-34-30-26-22-18-14-10-6-2,47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4;/h5-48H2,1-4H3;1H/q+1;/p-1
InChIKeyKEVJUENWYCMNET-UHFFFAOYSA-M
MW726.79 g/mol
LogP14.49
Rot. Bonds44

About tetradodecylazanium chloride

tetradodecylazanium chloride (PubChem CID 14029864) has the molecular formula C48H100ClN and a molecular weight of 726.79 g/mol. Its IUPAC name is tetradodecylazanium chloride.

Molecular Properties

Compound Nametetradodecylazanium chloride
PubChem CID14029864
Molecular FormulaC48H100ClN
Molecular Weight726.79 g/mol
Exact Mass725.75
IUPAC Nametetradodecylazanium chloride
SMILESCCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C48H100N.ClH/c1-5-9-13-17-21-25-29-33-37-41-45-49(46-42-38-34-30-26-22-18-14-10-6-2,47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4;/h5-48H2,1-4H3;1H/q+1;/p-1
InChIKeyKEVJUENWYCMNET-UHFFFAOYSA-M
XLogP14.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds44
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.79
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze tetradodecylazanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diheptyl(dioctyl)azanium chloride
CID 87777237
trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium dichloride
CID 11505983
tetra(undecyl)azanium chloride
CID 86229497
bis(tetrahexylazanium);chloride;hydroxide
CID 177250603
dibutyl(dihexadecyl)azanium chloride
CID 87778770
silicon(4+);tetrahexadecylazanium;tetrachloride
CID 21141680
trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium
CID 11297032
tetradecyl-tri(undecyl)azanium
CID 87808796
trihexyl(nonyl)azanium
CID 87777679
tri(heptadecyl)-octylazanium
CID 87809516
dodecyl(triheptyl)azanium
CID 12049151
octyl-tri(pentadecyl)azanium
CID 87809127

Frequently Asked Questions

What is the IUPAC name of tetradodecylazanium chloride?
The IUPAC name of tetradodecylazanium chloride (CID 14029864) is tetradodecylazanium chloride.
What is the SMILES notation for tetradodecylazanium chloride?
The canonical SMILES for tetradodecylazanium chloride is CCCCCCCCCCCC[N+](CCCCCCCCCCCC)(CCCCCCCCCCCC)CCCCCCCCCCCC.[Cl-].
What is the InChIKey of tetradodecylazanium chloride?
The InChIKey is KEVJUENWYCMNET-UHFFFAOYSA-M. The full InChI is InChI=1S/C48H100N.ClH/c1-5-9-13-17-21-25-29-33-37-41-45-49(46-42-38-34-30-26-22-18-14-10-6-2,47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4;/h5-48H2,1-4H3;1H/q+1;/p-1.
What are the key properties of tetradodecylazanium chloride?
tetradodecylazanium chloride has a molecular weight of 726.79 g/mol, XLogP of 14.49, 44 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetradodecylazanium chloride is sourced from PubChem (CID 14029864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).